9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 707470
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)NCC)CC2)Cc1ccncc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H30N6O/c1-2-24-21-25-13-19(14-26-21)15-27-11-7-22(8-12-27)6-3-20(29)28(17-22)16-18-4-9-23-10-5-18/h4-5,9-10,13-14H,2-3,6-8,11-12,15-17H2,1H3,(H,24,25,26)
• InChIKey: ORQOCDLDUUZZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7041546
• LogD (pH = 7.4): 0.16998902
• Log P: 0.89084834
• Molar Refractivity: 115.7712 cm^3
• Polarizability: 43.584766 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.32
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6